Crystallography Open Database

Information card for entry 4120804

4120803 << 4120804 >> 4120805

Preview

Coordinates	4120804.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN225
Formula	C48 H26 N4 O16 Zr3
Calculated formula	C48 H25 N4 O16 Zr3
Title of publication	An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework Exhibiting pH-Dependent Fluorescence
Authors of publication	Hai-Long Jiang; Dawei Feng; Kecheng Wang; Zhi-Yuan Gu; Zhangwen Wei; Ying-Pin Chen; Hong-Cai Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13934 - 13938
a	16.581 ± 0.005 Å
b	16.581 ± 0.005 Å
c	78.3 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	21527 ± 11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178985 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/08.	4120804.cif
106911	2014-03-17	cif/ Adding structures of 4120804 via cif-deposit CGI script.	4120804.cif